[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C25H25N3O4 — CID 18285591

IUPAC[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C25H25N3O4/c1-25(2)19-12-8-9-13-20(19)27(3)22(25)14-18(29)16-32-24(30)23-21(31-4)15-28(26-23)17-10-6-5-7-11-17/h5-15H,16H2,1-4H3/b22-14-
InChIKeyNOLLUCRROSIPIA-HMAPJEAMSA-N
MW431.49 g/mol
LogP3.92
Rot. Bonds6

About [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 18285591) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID18285591
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C25H25N3O4/c1-25(2)19-12-8-9-13-20(19)27(3)22(25)14-18(29)16-32-24(30)23-21(31-4)15-28(26-23)17-10-6-5-7-11-17/h5-15H,16H2,1-4H3/b22-14-
InChIKeyNOLLUCRROSIPIA-HMAPJEAMSA-N
XLogP3.92
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate with MolForge

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Related Compounds

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3281235
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 27045269
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539611
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7603091
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3359940
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984636

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 18285591) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C.
What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is NOLLUCRROSIPIA-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-25(2)19-12-8-9-13-20(19)27(3)22(25)14-18(29)16-32-24(30)23-21(31-4)15-28(26-23)17-10-6-5-7-11-17/h5-15H,16H2,1-4H3/b22-14-.
What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 18285591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).